Structure of PDB 6uvv Chain A Binding Site BS01

Receptor Information
>6uvv Chain A (length=393) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGA
APHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPN
VTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVK
QTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTP
IRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFE
AAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVT
NQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFY
VVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDQJV
InChIInChI=1S/C14H23N3O2S/c1-2-3-4-16-12(18)10-5-11(10)14-8-19-6-9(14)7-20-13(15)17-14/h9-11H,2-8H2,1H3,(H2,15,17)(H,16,18)/t9-,10+,11+,14-/m0/s1
InChIKeyWVAFMFLAAGBATC-OXIWPEFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCCNC(=O)[C@@H]1C[C@H]1[C@]23COC[C@H]2CSC(=N3)N
CACTVS 3.385CCCCNC(=O)[CH]1C[CH]1[C]23COC[CH]2CSC(=N3)N
OpenEye OEToolkits 2.0.7CCCCNC(=O)C1CC1C23COCC2CSC(=N3)N
ACDLabs 12.01O=C(C3C(C12C(CSC(=N1)N)COC2)C3)NCCCC
FormulaC14 H23 N3 O2 S
Name(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide
ChEMBLCHEMBL4642463
DrugBank
ZINC
PDB chain6uvv Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6uvv Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		G13 L30 D32 Y71 D228 G230
Binding residue
(residue number reindexed from 1)		G21 L38 D40 Y79 D236 G238
Annotation score1
Binding affinityMOAD: ic50=6.64uM
PDBbind-CN: -logKd/Ki=5.18,IC50=6.64uM
BindingDB: IC50=6640nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D40 S43 N45 A47 Y79 D236 T239
Enzyme Commision number 3.4.23.46: memapsin 2.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6uvv, PDBe:6uvv, PDBj:6uvv
PDBsum6uvv
PubMed31786008
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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